1,2-dichlorobenzene

• ChemBase ID: 92279
• Molecular Formular: C6H4Cl2
• Molecular Mass: 147.00196
• Monoisotopic Mass: 145.96900549
• SMILES: Clc1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1Cl
• InChI: InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichlorobenzene
• IUPAC Traditional name: o-dichlorobenzene
• Synonyms: o-DICHLOROBENZENE; Dowtherm® E; 1,2-Dichlorobenzene solution; 1,2-Dichlorobenzene, HPLC Grade; 1,2-Dichlorobenzene, Spectrophotometric Grade; 1,2-Dichlorobenzene; 1,2-Dichlorobenzene; 1,2-Dichlorobenzene; Chloroben; Chloroden; DCB; o-Dichlor benzol; Dilantin DB; O-DICHLOROBENZENE, CERTIFIED GRADE; O-DICHLOROBENZENE, HPLC/SPECTRO GRADE; ortho-Dichlorobenzene; o-Dichlorobenzene; odcb; o-Dichlorobenzene; 1,2-二氯苯 溶液; 1,2-二氯代苯, HPLC级; 1,2-二氯苯, 光谱级; 1,2-二氯苯

Database IDs

• CAS Number: 95-50-1
• EC Number: 200-659-6; 202-425-9
• MDL Number: MFCD00000535
• Beilstein Number: 606078
• Merck Index: 143056
• PubChem SID: 24862390; 24893959; 24872246; 24882102; 24854428; 24871992; 24872042; 162078977; 24856382; 24854580; 24864905; 24859981
• PubChem CID: 7239
• CHEBI ID: 35290
• CHEMBL: 298461
• Chemspider ID: 13837988
• KEGG ID: C14328
• Unique Ingredient Identifier: 6PJ93I88XL
• Wikipedia Title: 1,2-Dichlorobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1813352
• LogD (pH = 7.4): 3.1813352
• Log P: 3.1813352
• Molar Refractivity: 35.6676 cm^3
• Polarizability: 14.105713 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -17.03°C; -17.5 °C; -17.5°C; -17--14 °C; -18 to -17°C; -18°C; -18--17 °C(lit.)
• Boiling Point: 178-180 °C(lit.); 178-180°C; 180 °C; 180.5°C; 180°C; ca. 180 °C at 1013 hPa
• Flash Point: 1.4 °F; 10 °C; 150.8 °F; -17 °C; 50 °F; 66 °C; 66°C; 68 °C (closed cup); 68°C(154°F)
• Auto Ignition Point: >= 600 °C; 1198 °F
• Density: 1.298 g/cm^3 at 20 °C; 1.298 g/ml; 1.30 g/cm3; 1.305 g/mL at 20 °C; 1.306; 1.306 g/mL at 25 °C(lit.)
• Refractive Index: 1.551; 1.5510; n20/D 1.551; n20/D 1.551(lit.); n20/D 1.5510-1.5520; n20/D 1.552
• Vapor Pressure: 1.2 mmHg ( 20 °C); 1.3 - 1.4 hPa at 20 °C; 1.6 mmHg ( 35 °C)
• Vapor Density: 5.07 (air = 1); 5.1 (vs air)
• Absorption Wavelength: λ: 296 nm Amax: 1.00; λ: 300 nm Amax: 0.30; λ: 305 nm Amax: 0.20; λ: 306 nm Amax: 0.20; λ: 335 nm Amax: 0.05; λ: 336 nm Amax: 0.05; λ: 375-400 nm Amax: 0.01; λ: 376-400 nm Amax: 0.01

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive
• RTECS: CZ4500000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); X; Irritant (Xi); Harmful (Xn)
• UN Number: 1230; 1591; 1993; UN1591
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3; III
• Australian Hazchem: 2Z
• Risk Statements: 11-22-36-50/53-66-67; 11-23/24/25-39/23/24/25; 11-36-51/53-66-67; 22-36/37/38-50/53; 23/24/25-39/23/24/25-51/53; R:22-36/37/38-50/53
• Safety Statements: 16-26-61; 23-60-61; 36/37-45-61; 7-16-36/37-45; S:23-60-61
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 152
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• Ingestion Hazard: Toxic if swallowed
• Inhalation Hazard: Causes respiratory tract irritation
• Eye Hazard: Causes eye irritation
• Skin Hazard: Causes skin irritation
• Explode Limits: 9.2 %
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H319-H336-H410; H225-H319-H336-H411; H301-H311-H331-H370-H411; H302-H315-H319-H335-H410; H400-H410-H302-H315-H319-H335-H227
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P210-P261-P273-P305 + P351 + P338; P210-P261-P273-P305 + P351 + P338-P501; P210-P305+P351+P338-P302+P352-P321-P405-P501A; P260-P273-P280-P301 + P310-P311; P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 1591 6.1/PG 3; UN 1993 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99% (GC); ≥99.0% (GC); 98%; 98% min; 99%
• Concentration: 1% in acetone-d6 (99.9 atom % D); 200 μg/mL in methanol; 5% in acetone-d6 (99.9 atom % D); 5000 μg/mL in methanol
• Grade: analytical standard; anhydrous; CHROMASOLV®; for extraction analysis; HPLC; NMR reference standard; PESTANAL®, analytical standard; puriss.; purum; Reag. Ph. Eur.; ReagentPlus®; spectrophotometric grade
• Packaging: ampule of 1 mL; ampule of 5000 mg
• Ignition Residue: ≤0.001% (as SO4)
• Evaporation Residue: <0.0003%; <0.0005%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); <0.020% water; ≤0.0001% heavy metals (as Pb); ≤0.001% free acid (as HCl); ≤0.01% water (Karl Fischer)
• Cation Traces: Fe: ≤1 mg/kg
• Antion Traces: chloride (Cl-): ≤1 mg/kg
• Purified By: glass distillation
• NMR tube O.D. × L: 5 mm × 8 in.
• λ: H2O reference
• Empirical Formula (Hill Notation): C6H4Cl2

DETAILS

MP Biomedicals - 05223074

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 612510

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Sigma Aldrich - 36707

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